About N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731907) has the molecular formula C37H35FN8O
and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
Molecular Properties
| Compound Name | N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine |
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| PubChem CID | 66731907 |
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| Molecular Formula | C37H35FN8O |
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| Molecular Weight | 626.74 g/mol |
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| Exact Mass | 626.29 |
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| IUPAC Name | N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine |
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| SMILES | Fc1cnc(NCCCN2CCCCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C37H35FN8O/c38-32-25-41-37(40-21-10-24-46-22-7-2-8-23-46)43-34(32)31-15-9-20-39-36(31)47-28-18-16-27(17-19-28)42-35-30-14-6-5-13-29(30)33(44-45-35)26-11-3-1-4-12-26/h1,3-6,9,11-20,25H,2,7-8,10,21-24H2,(H,42,45)(H,40,41,43) |
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| InChIKey | HLVAVVWQVAQYII-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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| TPSA | 100.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.74 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731907) is N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is Fc1cnc(NCCCN2CCCCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is HLVAVVWQVAQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O/c38-32-25-41-37(40-21-10-24-46-22-7-2-8-23-46)43-34(32)31-15-9-20-39-36(31)47-28-18-16-27(17-19-28)42-35-30-14-6-5-13-29(30)33(44-45-35)26-11-3-1-4-12-26/h1,3-6,9,11-20,25H,2,7-8,10,21-24H2,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 626.74 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).